Dimethyl Cyclohexane-1,1-dicarboxylate

C10H16O4 — CID 10965525

IUPACdimethyl cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(CCCCC1)C(=O)OC
InChIInChI=1S/C10H16O4/c1-13-8(11)10(9(12)14-2)6-4-3-5-7-10/h3-7H2,1-2H3
InChIKeyGGCUUOGRTPMFQK-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.10
Rot. Bonds4

About Dimethyl Cyclohexane-1,1-dicarboxylate

Dimethyl Cyclohexane-1,1-dicarboxylate (PubChem CID 10965525) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dimethyl cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound NameDimethyl Cyclohexane-1,1-dicarboxylate
PubChem CID10965525
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedimethyl cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(CCCCC1)C(=O)OC
InChIInChI=1S/C10H16O4/c1-13-8(11)10(9(12)14-2)6-4-3-5-7-10/h3-7H2,1-2H3
InChIKeyGGCUUOGRTPMFQK-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity210

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Propanedioic acid, butylethyl-, diethyl ester
CID 69001
Cyclohexane-1,1-dicarboxylic acid
CID 136906
Diethyl cyclohexane-1,1-dicarboxylate
CID 249270
1,1-Diethyl 4-oxocyclohexane-1,1-dicarboxylate
CID 2776071
Methyl 4,4-dimethyl-2-oxocyclohexane-1-carboxylate
CID 5314361
Cyclohexanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester
CID 227357
Methyl 1-methylcyclohexanecarboxylate
CID 524785
Diethyl 2-cyclohexylmalonate
CID 240541
Cyclohexanecarboxylic acid, 1,3-dimethyl-, methyl ester, (1R,3R)-rel-
CID 23255777
Cyclohexanecarboxylic acid, 1,3-dimethyl-, methyl ester, (1R,3S)-rel-
CID 56842493
Diethyl (2-methylpentyl)-malonate
CID 276518
Methyl 1-formylcyclohexane-1-carboxylate
CID 10866761

Frequently Asked Questions

What is the IUPAC name of Dimethyl Cyclohexane-1,1-dicarboxylate?
The IUPAC name of Dimethyl Cyclohexane-1,1-dicarboxylate (CID 10965525) is dimethyl cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for Dimethyl Cyclohexane-1,1-dicarboxylate?
The canonical SMILES for Dimethyl Cyclohexane-1,1-dicarboxylate is COC(=O)C1(CCCCC1)C(=O)OC.
What is the InChIKey of Dimethyl Cyclohexane-1,1-dicarboxylate?
The InChIKey is GGCUUOGRTPMFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-13-8(11)10(9(12)14-2)6-4-3-5-7-10/h3-7H2,1-2H3.
What are the key properties of Dimethyl Cyclohexane-1,1-dicarboxylate?
Dimethyl Cyclohexane-1,1-dicarboxylate has a molecular weight of 200.23 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl Cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 10965525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).